相关实验视频

Updated: Sep 14, 2025

Using RNA-sequencing to Detect Novel Splice Variants Related to Drug Resistance in In Vitro Cancer Models

Using RNA-sequencing to Detect Novel Splice Variants Related to Drug Resistance in In Vitro Cancer Models

Published on: December 9, 2016

一个多模型机器学习框架,用于识别Raloxifene作为FDA批准的药物中的新型RNA聚合酶抑制剂

Nhung Thi Hong Van¹, Minh Tuan Nguyen²

¹Department of Physiology, Dongguk University College of Medicine, Gyeongju 38066, Republic of Korea.

Current issues in molecular biology

|July 23, 2025

概括

这项研究使用机器学习来发现新的抗病毒药物,针对RNA依赖RNA聚合酶 (RdRP). 拉洛西芬成为一个有前途的候选人,显示了广泛抗病毒活性的潜力.

科学领域:

计算化学是一种计算化学.
药物发现药物发现
在药理学中的机器学习.

背景情况:

依赖RNA的RNA聚合酶 (RdRP) 是抗病毒药物开发的关键目标.
识别新型RdRP抑制剂对于对抗病毒感染至关重要.

研究的目的:

开发和验证用于识别RdRP抑制剂的机器学习框架.
选FDA批准的药物,以检测潜在的RdRP抑制活性.
用计算方法评估拉洛西芬作为潜在的RdRP抑制剂.

主要方法:

集成机器学习模型 (ExtraTreesClassifier,RandomForestClassifier,LGBMClassifier,BernoulliNB,BaggingClassifier) 与一个卷积神经网络 (CNN) 结合在一起.
使用PubChem数据集AID 588519进行培训和验证.
在诺罗病毒RdRP (PDB:4NRT) 上进行了分子对接和分子动力学模拟.

主要成果:

组合模型实现了精度,ROC-AUC和F1得分>0.70.
在外部验证中,CNN模型的特异性为0.77.
拉洛西芬表现出有利的结合亲和力 (-8.8 kcal/mol) 和稳定的结合动态与诺罗病毒RdRP.

结论:

开发的机器学习框架有效地识别了潜在的RdRP抑制剂.
拉洛西芬是RdRP抑制的有希望的候选者,需要实验验证.
这些发现支持拉洛西芬作为广泛的抗病毒药物的潜力.

关键词:

这是一种依赖RNA的RNA聚合酶.这是一种抗病毒药物.深度学习是一种深度学习.机器学习是机器学习.拉洛西芬的使用方法

更多相关视频

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

Sample Preparation for Mass Spectrometry-based Identification of RNA-binding Regions

Sample Preparation for Mass Spectrometry-based Identification of RNA-binding Regions

Published on: September 28, 2017

相关概念视频

Transducer Mechanism: Nuclear Receptors

Transducer Mechanism: Nuclear Receptors

Nuclear receptors, or NRs, are unique transcription factors that regulate gene transcription and affect the cellular pathways involved in reproduction, development, or metabolism. Their ability to be stimulated by small lipophilic ligands and control vital cellular processes makes them ideal drug targets. Nearly 10-15% of currently prescribed drugs target these receptors.
About 48 different soluble family members of nuclear receptors are identified that can be divided into two main classes:

Experimental RNAi

Experimental RNAi

RNA interference (RNAi) is a cellular mechanism that inhibits gene expression by suppressing its transcription or activating the RNA degradation process. The mechanism was discovered by Andrew Fire and Craig Mello in 1998 in plants. Today, it is observed in almost all eukaryotes, including protozoa, flies, nematodes, insects, parasites, and mammals. This precise cellular mechanism of gene silencing has been developed into a technique that provides an efficient way to identify and determine the...